5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol

C13H27N3O8 — CID 137417284

IUPAC5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol
SMILESNC1CC(N)C(OC2OC([C@@H](O)CO)C(O)C(O)C2N)C(O)C1O
InChIInChI=1S/C13H27N3O8/c14-3-1-4(15)11(9(21)7(3)19)23-13-6(16)8(20)10(22)12(24-13)5(18)2-17/h3-13,17-22H,1-2,14-16H2/t3?,4?,5-,6?,7?,8?,9?,10?,11?,12?,13?/m0/s1
InChIKeyGOFHBOIPZIUGFN-JHCJTPKQSA-N
MW353.37 g/mol
LogP-5.72
Rot. Bonds4

About 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol

5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol (PubChem CID 137417284) has the molecular formula C13H27N3O8 and a molecular weight of 353.37 g/mol. Its IUPAC name is 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol.

Molecular Properties

Compound Name5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol
PubChem CID137417284
Molecular FormulaC13H27N3O8
Molecular Weight353.37 g/mol
Exact Mass353.18
IUPAC Name5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol
SMILESNC1CC(N)C(OC2OC([C@@H](O)CO)C(O)C(O)C2N)C(O)C1O
InChIInChI=1S/C13H27N3O8/c14-3-1-4(15)11(9(21)7(3)19)23-13-6(16)8(20)10(22)12(24-13)5(18)2-17/h3-13,17-22H,1-2,14-16H2/t3?,4?,5-,6?,7?,8?,9?,10?,11?,12?,13?/m0/s1
InChIKeyGOFHBOIPZIUGFN-JHCJTPKQSA-N
XLogP-5.72
TPSA217.90 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500353.37
LogP ≤ 5-5.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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Related Compounds

5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol
CID 135176461
(2R,3R,4S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 131883848
copper (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 10178178
(1R)-1-[(2S,3R,4S,5R)-4-amino-3-hydroxy-5-methoxyoxolan-2-yl]ethane-1,2-diol
CID 122228900
5-amino-6-[(2R)-6-amino-2,3-dihydroxy-4-(2-methylpropylamino)cyclohexyl]oxy-2-(1-hydroxyethyl)oxane-3,4-diol
CID 166766937
2-(1,2-dihydroxyethyl)-6-[2-(1,2-dihydroxyethyl)-3,5,6-trihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
CID 14236845
(2R,3R,4S,5R,6S)-6-[[(2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-5-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 91857413
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid
CID 44558870
(3S,5S,6S)-5-amino-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol
CID 159149334
(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 91853001
(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol
CID 12900028
(3S,6S)-5-amino-6-[(1R,4R)-4,6-diamino-3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 118213734

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol?
The IUPAC name of 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol (CID 137417284) is 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol.
What is the SMILES notation for 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol?
The canonical SMILES for 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol is NC1CC(N)C(OC2OC([C@@H](O)CO)C(O)C(O)C2N)C(O)C1O.
What is the InChIKey of 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol?
The InChIKey is GOFHBOIPZIUGFN-JHCJTPKQSA-N. The full InChI is InChI=1S/C13H27N3O8/c14-3-1-4(15)11(9(21)7(3)19)23-13-6(16)8(20)10(22)12(24-13)5(18)2-17/h3-13,17-22H,1-2,14-16H2/t3?,4?,5-,6?,7?,8?,9?,10?,11?,12?,13?/m0/s1.
What are the key properties of 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol?
5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol has a molecular weight of 353.37 g/mol, XLogP of -5.72, 4 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol is sourced from PubChem (CID 137417284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).